[2-methoxy-5-[5-(trifluoromethyl)-1,2,3,4-tetrazol-1-yl]phenyl]methyl-[(2S,3S)-2-phenylpiperidin-1-ium-3-yl]azanium dichloride

Systemtic Name: [2-methoxy-5-[5-(trifluoromethyl)-1,2,3,4-tetrazol-1-yl]phenyl]methyl-[(2S,3S)-2-phenylpiperidin-1-ium-3-yl]azanium dichloride Openeye Name: [2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl-[(2S,3S)-2-phenylpiperidin-1-ium-3-yl]ammonium dichloride CAS Name: [2-methoxy-5-[5-(trifluoromethyl)-1-tetrazolyl]phenyl]methyl-[(2S,3S)-2-phenyl-3-piperidin-1-iumyl]ammonium dichloride IUPAC Name: [2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl-[(2S,3S)-2-phenylpiperidin-1-ium-3-yl]azanium dichloride Traditional Name: [2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzyl]-[(2S,3S)-2-phenylpiperidin-1-ium-3-yl]ammonium dichloride Formula: C21H25Cl2F3N6O MolecularWeight: 507.356552

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)C[NH2+]C3CCC[NH2+]C3C4=CC=CC=C4.[Cl-].[Cl-]

Isomeric SMILES

COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)[14CH2][NH2+][C@H]3CCC[NH2+][C@H]3C4=CC=CC=C4.[Cl-].[Cl-]

InChI

InChI=1S/C21H23F3N6O.2ClH/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1/i13+2;;